Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768110040760/zb5015sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768110040760/zb5015Isup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768110040760/zb5015sup3.pdf |
CCDC reference: 810886
Program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).
C15H21N2S·Cl | Dx = 1.282 Mg m−3 |
Mr = 296.85 | Cu Kα radiation, λ = 1.54178 Å |
Trigonal, P3121 | Cell parameters from 9645 reflections |
Hall symbol: P 31 2" | θ = 5.8–75.3° |
a = 9.0538 (1) Å | µ = 3.36 mm−1 |
c = 32.4921 (4) Å | T = 130 K |
V = 2306.59 (5) Å3 | Trigonal pyramid, colourless |
Z = 6 | 0.4 × 0.2 × 0.1 mm |
F(000) = 948 |
SuperNova,detector: Atlas diffractometer | 3132 independent reflections |
Radiation source: Nova (Cu) X-ray Source | 3105 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.024 |
Detector resolution: mirror pixels mm-1 | θmax = 75.3°, θmin = 5.8° |
ω scans | h = −11→11 |
Absorption correction: multi-scan CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.36d (release 24-03-2009 CrysAlis171 .NET) (compiled Mar 24 2009,17:36:51) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −9→10 |
Tmin = 0.295, Tmax = 0.715 | l = −40→40 |
10612 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.028 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.072 | w = 1/[σ2(Fo2) + (0.0409P)2 + 0.5904P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.001 |
3132 reflections | Δρmax = 0.36 e Å−3 |
282 parameters | Δρmin = −0.37 e Å−3 |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.009 (13) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cl1 | 0.18705 (5) | 0.61875 (6) | 0.365839 (15) | 0.04582 (14) | |
S1 | 0.86918 (5) | 0.72979 (5) | 0.365975 (12) | 0.03085 (10) | |
C1 | 0.6905 (2) | 0.7512 (2) | 0.37496 (5) | 0.0322 (3) | |
N1 | 0.72234 (18) | 0.8868 (2) | 0.39772 (5) | 0.0391 (3) | |
N2 | 0.5426 (2) | 0.6371 (2) | 0.36000 (5) | 0.0402 (4) | |
H1N | 0.442 (3) | 0.645 (3) | 0.3612 (7) | 0.060 (7)* | |
H2N | 0.542 (3) | 0.555 (3) | 0.3450 (8) | 0.061 (7)* | |
C2A | 0.9111 (11) | 1.0027 (12) | 0.4056 (2) | 0.0264 (14) | 0.54 |
H2A | 0.9559 | 1.0811 | 0.3821 | 0.032* | 0.54 |
C3A | 0.9661 (5) | 1.1116 (5) | 0.44392 (12) | 0.0329 (7) | 0.54 |
H3A | 0.9385 | 1.0399 | 0.4681 | 0.040* | 0.54 |
H3B | 0.9069 | 1.1758 | 0.4458 | 0.040* | 0.54 |
C4A | 1.1633 (18) | 1.237 (2) | 0.4416 (4) | 0.035 (2) | 0.54 |
H4A | 1.1890 | 1.3191 | 0.4198 | 0.042* | 0.54 |
H4B | 1.2039 | 1.2977 | 0.4674 | 0.042* | 0.54 |
C5A | 1.2543 (14) | 1.1314 (14) | 0.4328 (3) | 0.0408 (16) | 0.54 |
H5A | 1.3734 | 1.2114 | 0.4272 | 0.049* | 0.54 |
H5B | 1.2501 | 1.0709 | 0.4578 | 0.049* | 0.54 |
C6A | 1.1853 (14) | 1.0021 (18) | 0.3978 (3) | 0.0382 (17) | 0.54 |
H6A | 1.2369 | 0.9306 | 0.3984 | 0.046* | 0.54 |
H6B | 1.2106 | 1.0603 | 0.3714 | 0.046* | 0.54 |
C7A | 0.9925 (5) | 0.8941 (5) | 0.40395 (13) | 0.0320 (8) | 0.54 |
H7A | 0.9734 | 0.8374 | 0.4307 | 0.038* | 0.54 |
C8A | 0.576 (2) | 0.919 (2) | 0.4105 (5) | 0.029 (3) | 0.54 |
H8A | 0.4671 | 0.8282 | 0.3996 | 0.035* | 0.54 |
C9A | 0.6119 (17) | 1.092 (2) | 0.3927 (5) | 0.036 (2) | 0.54 |
H9A | 0.7042 | 1.1829 | 0.4076 | 0.043* | 0.54 |
H9B | 0.5118 | 1.1024 | 0.3953 | 0.043* | 0.54 |
H9C | 0.6425 | 1.0987 | 0.3642 | 0.043* | 0.54 |
C10A | 0.5687 (13) | 0.9192 (11) | 0.45784 (15) | 0.041 (2) | 0.54 |
C11A | 0.5368 (10) | 0.7732 (8) | 0.47925 (17) | 0.0441 (14) | 0.54 |
H11A | 0.5288 | 0.6801 | 0.4651 | 0.053* | 0.54 |
C12A | 0.5169 (8) | 0.7664 (6) | 0.52175 (17) | 0.0521 (15) | 0.54 |
H12A | 0.4956 | 0.6688 | 0.5361 | 0.063* | 0.54 |
C13A | 0.5289 (8) | 0.9056 (7) | 0.54284 (15) | 0.0460 (15) | 0.54 |
H13A | 0.5156 | 0.9011 | 0.5713 | 0.055* | 0.54 |
C14A | 0.5608 (13) | 1.0516 (7) | 0.5214 (2) | 0.0453 (15) | 0.54 |
H14A | 0.5688 | 1.1447 | 0.5355 | 0.054* | 0.54 |
C15A | 0.5807 (15) | 1.0584 (9) | 0.4789 (2) | 0.0401 (17) | 0.54 |
H15A | 0.6020 | 1.1560 | 0.4646 | 0.048* | 0.54 |
C2B | 0.8837 (14) | 0.9729 (14) | 0.4150 (3) | 0.0282 (17) | 0.46 |
H2B | 0.8761 | 0.9146 | 0.4410 | 0.034* | 0.46 |
C3B | 0.9786 (6) | 1.1656 (6) | 0.42505 (17) | 0.0395 (10) | 0.46 |
H3C | 0.9962 | 1.2318 | 0.4002 | 0.047* | 0.46 |
H3D | 0.9133 | 1.1918 | 0.4444 | 0.047* | 0.46 |
C4B | 1.143 (2) | 1.205 (3) | 0.4431 (5) | 0.046 (4) | 0.46 |
H4C | 1.2046 | 1.3264 | 0.4491 | 0.055* | 0.46 |
H4D | 1.1191 | 1.1462 | 0.4693 | 0.055* | 0.46 |
C5B | 1.258 (2) | 1.1667 (18) | 0.4206 (4) | 0.054 (3) | 0.46 |
H5C | 1.3545 | 1.1880 | 0.4379 | 0.065* | 0.46 |
H5D | 1.3012 | 1.2382 | 0.3964 | 0.065* | 0.46 |
C6B | 1.160 (2) | 0.980 (2) | 0.4083 (4) | 0.053 (3) | 0.46 |
H6C | 1.2298 | 0.9547 | 0.3903 | 0.064* | 0.46 |
H6D | 1.1327 | 0.9092 | 0.4326 | 0.064* | 0.46 |
C7B | 1.0046 (6) | 0.9437 (6) | 0.38725 (16) | 0.0330 (9) | 0.46 |
H7B | 1.0371 | 1.0243 | 0.3643 | 0.040* | 0.46 |
C8B | 0.604 (3) | 0.940 (3) | 0.4072 (6) | 0.029 (3) | 0.46 |
H8B | 0.4993 | 0.8562 | 0.3932 | 0.035* | 0.46 |
C9B | 0.645 (2) | 1.104 (3) | 0.3870 (5) | 0.0289 (18) | 0.46 |
H9D | 0.7440 | 1.1958 | 0.3996 | 0.035* | 0.46 |
H9E | 0.5500 | 1.1231 | 0.3900 | 0.035* | 0.46 |
H9F | 0.6663 | 1.0985 | 0.3583 | 0.035* | 0.46 |
C10B | 0.5569 (13) | 0.9084 (12) | 0.45312 (19) | 0.0284 (17) | 0.46 |
C11B | 0.5026 (10) | 0.7447 (10) | 0.46767 (18) | 0.0478 (18) | 0.46 |
H11B | 0.4846 | 0.6583 | 0.4494 | 0.057* | 0.46 |
C12B | 0.4750 (10) | 0.7103 (8) | 0.50953 (19) | 0.067 (3) | 0.46 |
H12B | 0.4387 | 0.6008 | 0.5193 | 0.080* | 0.46 |
C13B | 0.5018 (10) | 0.8395 (10) | 0.53686 (17) | 0.062 (3) | 0.46 |
H13B | 0.4834 | 0.8165 | 0.5649 | 0.074* | 0.46 |
C14B | 0.5562 (14) | 1.0032 (9) | 0.5223 (3) | 0.056 (2) | 0.46 |
H14B | 0.5741 | 1.0897 | 0.5406 | 0.067* | 0.46 |
C15B | 0.5837 (16) | 1.0376 (10) | 0.4804 (3) | 0.042 (2) | 0.46 |
H15B | 0.6201 | 1.1471 | 0.4707 | 0.051* | 0.46 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cl1 | 0.0275 (2) | 0.0487 (3) | 0.0601 (3) | 0.01823 (19) | −0.01038 (17) | −0.0305 (2) |
S1 | 0.02742 (19) | 0.0300 (2) | 0.03689 (18) | 0.01566 (16) | −0.00421 (15) | −0.01097 (16) |
C1 | 0.0297 (8) | 0.0308 (9) | 0.0355 (7) | 0.0148 (7) | −0.0025 (6) | −0.0109 (6) |
N1 | 0.0250 (7) | 0.0383 (8) | 0.0521 (8) | 0.0145 (6) | −0.0049 (6) | −0.0240 (7) |
N2 | 0.0291 (8) | 0.0383 (8) | 0.0542 (9) | 0.0175 (7) | −0.0076 (6) | −0.0244 (7) |
C2A | 0.011 (3) | 0.029 (3) | 0.030 (3) | 0.003 (2) | 0.002 (2) | −0.004 (2) |
C3A | 0.0302 (17) | 0.034 (2) | 0.0372 (18) | 0.0180 (16) | −0.0054 (15) | −0.0134 (15) |
C4A | 0.017 (2) | 0.023 (6) | 0.063 (4) | 0.008 (4) | −0.011 (2) | −0.022 (2) |
C5A | 0.024 (2) | 0.041 (4) | 0.060 (4) | 0.019 (3) | −0.015 (3) | −0.022 (3) |
C6A | 0.016 (3) | 0.040 (3) | 0.057 (4) | 0.012 (2) | −0.006 (3) | −0.027 (3) |
C7A | 0.0296 (18) | 0.029 (2) | 0.039 (2) | 0.0162 (16) | −0.0039 (16) | −0.0103 (15) |
C8A | 0.014 (5) | 0.026 (4) | 0.048 (4) | 0.010 (4) | 0.006 (3) | −0.009 (3) |
C9A | 0.023 (5) | 0.047 (4) | 0.033 (4) | 0.015 (4) | 0.006 (3) | −0.010 (3) |
C10A | 0.021 (3) | 0.054 (5) | 0.044 (3) | 0.016 (3) | −0.004 (3) | −0.009 (3) |
C11A | 0.044 (4) | 0.045 (3) | 0.050 (3) | 0.028 (3) | 0.002 (2) | −0.004 (2) |
C12A | 0.043 (4) | 0.067 (4) | 0.054 (3) | 0.032 (3) | 0.010 (3) | 0.014 (3) |
C13A | 0.033 (3) | 0.065 (4) | 0.044 (2) | 0.027 (3) | −0.0030 (19) | −0.006 (2) |
C14A | 0.040 (3) | 0.063 (3) | 0.041 (3) | 0.031 (3) | −0.008 (2) | −0.015 (2) |
C15A | 0.038 (4) | 0.062 (4) | 0.032 (3) | 0.034 (4) | −0.005 (3) | −0.012 (3) |
C2B | 0.021 (4) | 0.022 (4) | 0.039 (4) | 0.008 (3) | 0.011 (3) | −0.002 (3) |
C3B | 0.032 (2) | 0.034 (3) | 0.051 (3) | 0.016 (2) | −0.008 (2) | −0.021 (2) |
C4B | 0.040 (7) | 0.024 (7) | 0.059 (5) | 0.004 (5) | −0.014 (3) | −0.021 (3) |
C5B | 0.040 (3) | 0.045 (6) | 0.081 (8) | 0.025 (4) | −0.020 (5) | −0.026 (5) |
C6B | 0.035 (5) | 0.052 (6) | 0.080 (8) | 0.028 (5) | −0.001 (5) | −0.024 (5) |
C7B | 0.030 (2) | 0.029 (2) | 0.040 (2) | 0.0149 (19) | 0.000 (2) | −0.0090 (18) |
C8B | 0.012 (6) | 0.029 (5) | 0.032 (4) | 0.001 (4) | −0.002 (4) | −0.014 (3) |
C9B | 0.022 (5) | 0.043 (4) | 0.027 (4) | 0.019 (4) | 0.010 (3) | 0.000 (3) |
C10B | 0.024 (4) | 0.034 (4) | 0.034 (3) | 0.020 (3) | 0.000 (2) | −0.008 (3) |
C11B | 0.029 (3) | 0.063 (4) | 0.049 (4) | 0.022 (3) | 0.012 (3) | 0.010 (3) |
C12B | 0.038 (4) | 0.103 (7) | 0.058 (5) | 0.035 (4) | 0.016 (3) | 0.027 (4) |
C13B | 0.029 (3) | 0.109 (9) | 0.042 (3) | 0.030 (5) | 0.009 (3) | 0.014 (4) |
C14B | 0.036 (4) | 0.083 (6) | 0.041 (3) | 0.023 (4) | −0.001 (2) | −0.013 (4) |
C15B | 0.028 (5) | 0.038 (3) | 0.052 (5) | 0.010 (3) | −0.006 (3) | −0.015 (3) |
S1—C1 | 1.7478 (17) | C13A—C14A | 1.3900 |
S1—C7A | 1.822 (4) | C13A—H13A | 0.9300 |
S1—C7B | 1.832 (5) | C14A—C15A | 1.3900 |
C1—N2 | 1.309 (2) | C14A—H14A | 0.9300 |
C1—N1 | 1.335 (2) | C15A—H15A | 0.9300 |
N1—C2B | 1.385 (13) | C2B—C7B | 1.541 (11) |
N1—C8B | 1.42 (2) | C2B—C3B | 1.545 (12) |
N1—C2A | 1.514 (9) | C2B—H2B | 0.9800 |
N1—C8A | 1.555 (17) | C3B—C4B | 1.467 (18) |
N2—H1N | 0.95 (3) | C3B—H3C | 0.9700 |
N2—H2N | 0.89 (3) | C3B—H3D | 0.9700 |
C2A—C7A | 1.496 (12) | C4B—C5B | 1.45 (2) |
C2A—C3A | 1.511 (10) | C4B—H4C | 0.9700 |
C2A—H2A | 0.9800 | C4B—H4D | 0.9700 |
C3A—C4A | 1.566 (16) | C5B—C6B | 1.52 (2) |
C3A—H3A | 0.9700 | C5B—H5C | 0.9700 |
C3A—H3B | 0.9700 | C5B—H5D | 0.9700 |
C4A—C5A | 1.565 (15) | C6B—C7B | 1.446 (19) |
C4A—H4A | 0.9700 | C6B—H6C | 0.9700 |
C4A—H4B | 0.9700 | C6B—H6D | 0.9700 |
C5A—C6A | 1.525 (16) | C7B—H7B | 0.9800 |
C5A—H5A | 0.9700 | C8B—C9B | 1.49 (3) |
C5A—H5B | 0.9700 | C8B—C10B | 1.54 (2) |
C6A—C7A | 1.529 (11) | C8B—H8B | 0.9800 |
C6A—H6A | 0.9700 | C9B—H9D | 0.9600 |
C6A—H6B | 0.9700 | C9B—H9E | 0.9600 |
C7A—H7A | 0.9800 | C9B—H9F | 0.9600 |
C8A—C10A | 1.539 (18) | C10B—C11B | 1.3900 |
C8A—C9A | 1.54 (3) | C10B—C15B | 1.3900 |
C8A—H8A | 0.9800 | C11B—C12B | 1.3900 |
C9A—H9A | 0.9600 | C11B—H11B | 0.9300 |
C9A—H9B | 0.9600 | C12B—C13B | 1.3900 |
C9A—H9C | 0.9600 | C12B—H12B | 0.9300 |
C10A—C11A | 1.3900 | C13B—C14B | 1.3900 |
C10A—C15A | 1.3900 | C13B—H13B | 0.9300 |
C11A—C12A | 1.3900 | C14B—C15B | 1.3900 |
C11A—H11A | 0.9300 | C14B—H14B | 0.9300 |
C12A—C13A | 1.3900 | C15B—H15B | 0.9300 |
C12A—H12A | 0.9300 | ||
C1—S1—C7A | 91.12 (13) | C12A—C13A—H13A | 120.0 |
C1—S1—C7B | 89.25 (16) | C14A—C13A—H13A | 120.0 |
N2—C1—N1 | 126.67 (16) | C15A—C14A—C13A | 120.0 |
N2—C1—S1 | 119.24 (12) | C15A—C14A—H14A | 120.0 |
N1—C1—S1 | 114.08 (13) | C13A—C14A—H14A | 120.0 |
C1—N1—C2B | 115.2 (5) | C14A—C15A—C10A | 120.0 |
C1—N1—C8B | 125.7 (7) | C14A—C15A—H15A | 120.0 |
C2B—N1—C8B | 119.1 (8) | C10A—C15A—H15A | 120.0 |
C1—N1—C2A | 112.4 (4) | N1—C2B—C7B | 107.7 (8) |
C8B—N1—C2A | 120.8 (9) | N1—C2B—C3B | 123.8 (9) |
C1—N1—C8A | 120.7 (6) | C7B—C2B—C3B | 106.0 (6) |
C2B—N1—C8A | 123.0 (7) | N1—C2B—H2B | 106.1 |
C2A—N1—C8A | 126.8 (7) | C7B—C2B—H2B | 106.1 |
C1—N2—H1N | 124.4 (15) | C3B—C2B—H2B | 106.1 |
C1—N2—H2N | 116.0 (17) | C4B—C3B—C2B | 106.5 (10) |
H1N—N2—H2N | 119 (2) | C4B—C3B—H3C | 110.4 |
C7A—C2A—C3A | 110.3 (6) | C2B—C3B—H3C | 110.4 |
C7A—C2A—N1 | 107.1 (6) | C4B—C3B—H3D | 110.4 |
C3A—C2A—N1 | 118.7 (6) | C2B—C3B—H3D | 110.4 |
C7A—C2A—H2A | 106.7 | H3C—C3B—H3D | 108.6 |
C3A—C2A—H2A | 106.7 | C5B—C4B—C3B | 120.2 (14) |
N1—C2A—H2A | 106.7 | C5B—C4B—H4C | 107.3 |
C2A—C3A—C4A | 108.4 (6) | C3B—C4B—H4C | 107.3 |
C2A—C3A—H3A | 110.0 | C5B—C4B—H4D | 107.3 |
C4A—C3A—H3A | 110.0 | C3B—C4B—H4D | 107.3 |
C2A—C3A—H3B | 110.0 | H4C—C4B—H4D | 106.9 |
C4A—C3A—H3B | 110.0 | C4B—C5B—C6B | 108.0 (15) |
H3A—C3A—H3B | 108.4 | C4B—C5B—H5C | 110.1 |
C5A—C4A—C3A | 109.0 (12) | C6B—C5B—H5C | 110.1 |
C5A—C4A—H4A | 109.9 | C4B—C5B—H5D | 110.1 |
C3A—C4A—H4A | 109.9 | C6B—C5B—H5D | 110.1 |
C5A—C4A—H4B | 109.9 | H5C—C5B—H5D | 108.4 |
C3A—C4A—H4B | 109.9 | C7B—C6B—C5B | 110.1 (14) |
H4A—C4A—H4B | 108.3 | C7B—C6B—H6C | 109.6 |
C6A—C5A—C4A | 117.6 (10) | C5B—C6B—H6C | 109.6 |
C6A—C5A—H5A | 107.9 | C7B—C6B—H6D | 109.6 |
C4A—C5A—H5A | 107.9 | C5B—C6B—H6D | 109.6 |
C6A—C5A—H5B | 107.9 | H6C—C6B—H6D | 108.2 |
C4A—C5A—H5B | 107.9 | C6B—C7B—C2B | 112.2 (8) |
H5A—C5A—H5B | 107.2 | C6B—C7B—S1 | 118.8 (9) |
C5A—C6A—C7A | 106.9 (8) | C2B—C7B—S1 | 104.2 (5) |
C5A—C6A—H6A | 110.3 | C6B—C7B—H7B | 107.0 |
C7A—C6A—H6A | 110.3 | C2B—C7B—H7B | 107.0 |
C5A—C6A—H6B | 110.3 | S1—C7B—H7B | 107.0 |
C7A—C6A—H6B | 110.3 | N1—C8B—C9B | 113.1 (16) |
H6A—C6A—H6B | 108.6 | N1—C8B—C10B | 109.3 (13) |
C2A—C7A—C6A | 111.3 (7) | C9B—C8B—C10B | 121.6 (14) |
C2A—C7A—S1 | 105.0 (4) | N1—C8B—H8B | 103.6 |
C6A—C7A—S1 | 118.1 (5) | C9B—C8B—H8B | 103.6 |
C2A—C7A—H7A | 107.3 | C10B—C8B—H8B | 103.6 |
C6A—C7A—H7A | 107.3 | C8B—C9B—H9D | 109.5 |
S1—C7A—H7A | 107.3 | C8B—C9B—H9E | 109.5 |
C10A—C8A—C9A | 111.3 (11) | H9D—C9B—H9E | 109.5 |
C10A—C8A—N1 | 107.7 (10) | C8B—C9B—H9F | 109.5 |
C9A—C8A—N1 | 108.9 (13) | H9D—C9B—H9F | 109.5 |
C10A—C8A—H8A | 109.6 | H9E—C9B—H9F | 109.5 |
C9A—C8A—H8A | 109.6 | C11B—C10B—C15B | 120.0 |
N1—C8A—H8A | 109.6 | C11B—C10B—C8B | 116.6 (9) |
C8A—C9A—H9A | 109.5 | C15B—C10B—C8B | 123.0 (9) |
C8A—C9A—H9B | 109.5 | C10B—C11B—C12B | 120.0 |
H9A—C9A—H9B | 109.5 | C10B—C11B—H11B | 120.0 |
C8A—C9A—H9C | 109.5 | C12B—C11B—H11B | 120.0 |
H9A—C9A—H9C | 109.5 | C13B—C12B—C11B | 120.0 |
H9B—C9A—H9C | 109.5 | C13B—C12B—H12B | 120.0 |
C11A—C10A—C15A | 120.0 | C11B—C12B—H12B | 120.0 |
C11A—C10A—C8A | 119.4 (8) | C12B—C13B—C14B | 120.0 |
C15A—C10A—C8A | 120.4 (8) | C12B—C13B—H13B | 120.0 |
C12A—C11A—C10A | 120.0 | C14B—C13B—H13B | 120.0 |
C12A—C11A—H11A | 120.0 | C13B—C14B—C15B | 120.0 |
C10A—C11A—H11A | 120.0 | C13B—C14B—H14B | 120.0 |
C11A—C12A—C13A | 120.0 | C15B—C14B—H14B | 120.0 |
C11A—C12A—H12A | 120.0 | C14B—C15B—C10B | 120.0 |
C13A—C12A—H12A | 120.0 | C14B—C15B—H15B | 120.0 |
C12A—C13A—C14A | 120.0 | C10B—C15B—H15B | 120.0 |
C7A—S1—C1—N2 | −168.1 (2) | C10A—C11A—C12A—C13A | 0.0 |
C7B—S1—C1—N2 | 170.6 (2) | C11A—C12A—C13A—C14A | 0.0 |
C7A—S1—C1—N1 | 11.0 (2) | C12A—C13A—C14A—C15A | 0.0 |
C7B—S1—C1—N1 | −10.3 (2) | C13A—C14A—C15A—C10A | 0.0 |
N2—C1—N1—C2B | 170.4 (4) | C11A—C10A—C15A—C14A | 0.0 |
S1—C1—N1—C2B | −8.6 (4) | C8A—C10A—C15A—C14A | 174.9 (10) |
N2—C1—N1—C8B | −5.6 (11) | C1—N1—C2B—C7B | 27.2 (7) |
S1—C1—N1—C8B | 175.4 (11) | C8B—N1—C2B—C7B | −156.5 (11) |
N2—C1—N1—C2A | −173.3 (3) | C2A—N1—C2B—C7B | −56 (3) |
S1—C1—N1—C2A | 7.7 (3) | C8A—N1—C2B—C7B | −164.9 (9) |
N2—C1—N1—C8A | 2.2 (8) | C1—N1—C2B—C3B | 151.4 (6) |
S1—C1—N1—C8A | −176.8 (8) | C8B—N1—C2B—C3B | −32.4 (13) |
C1—N1—C2A—C7A | −27.4 (5) | C2A—N1—C2B—C3B | 69 (3) |
C2B—N1—C2A—C7A | 76 (3) | C8A—N1—C2B—C3B | −40.8 (11) |
C8B—N1—C2A—C7A | 164.2 (10) | N1—C2B—C3B—C4B | 179.6 (9) |
C8A—N1—C2A—C7A | 157.4 (9) | C7B—C2B—C3B—C4B | −55.5 (11) |
C1—N1—C2A—C3A | −153.1 (5) | C2B—C3B—C4B—C5B | 56.4 (18) |
C2B—N1—C2A—C3A | −49 (3) | C3B—C4B—C5B—C6B | −53.2 (19) |
C8B—N1—C2A—C3A | 38.5 (12) | C4B—C5B—C6B—C7B | 52.2 (13) |
C8A—N1—C2A—C3A | 31.7 (12) | C5B—C6B—C7B—C2B | −62.3 (11) |
C7A—C2A—C3A—C4A | 63.6 (8) | C5B—C6B—C7B—S1 | 176.0 (7) |
N1—C2A—C3A—C4A | −172.2 (7) | N1—C2B—C7B—C6B | −161.7 (9) |
C2A—C3A—C4A—C5A | −52.4 (10) | C3B—C2B—C7B—C6B | 64.0 (11) |
C3A—C4A—C5A—C6A | 48.9 (13) | N1—C2B—C7B—S1 | −32.0 (7) |
C4A—C5A—C6A—C7A | −49.6 (14) | C3B—C2B—C7B—S1 | −166.3 (5) |
C3A—C2A—C7A—C6A | −67.5 (7) | C1—S1—C7B—C6B | 148.9 (7) |
N1—C2A—C7A—C6A | 161.9 (5) | C7A—S1—C7B—C6B | 53.9 (8) |
C3A—C2A—C7A—S1 | 163.6 (4) | C1—S1—C7B—C2B | 23.3 (5) |
N1—C2A—C7A—S1 | 33.0 (5) | C7A—S1—C7B—C2B | −71.7 (7) |
C5A—C6A—C7A—C2A | 56.7 (10) | C1—N1—C8B—C9B | −111.5 (13) |
C5A—C6A—C7A—S1 | 178.2 (6) | C2B—N1—C8B—C9B | 72.7 (14) |
C1—S1—C7A—C2A | −25.5 (3) | C2A—N1—C8B—C9B | 55.3 (15) |
C7B—S1—C7A—C2A | 59.5 (6) | C8A—N1—C8B—C9B | −166 (9) |
C1—S1—C7A—C6A | −150.3 (7) | C1—N1—C8B—C10B | 109.7 (9) |
C7B—S1—C7A—C6A | −65.2 (9) | C2B—N1—C8B—C10B | −66.1 (15) |
C1—N1—C8A—C10A | 119.8 (8) | C2A—N1—C8B—C10B | −83.5 (14) |
C2B—N1—C8A—C10A | −47.4 (14) | C8A—N1—C8B—C10B | 55 (8) |
C8B—N1—C8A—C10A | −111 (8) | N1—C8B—C10B—C11B | −52.4 (15) |
C2A—N1—C8A—C10A | −65.3 (13) | C9B—C8B—C10B—C11B | 173.0 (13) |
C1—N1—C8A—C9A | −119.3 (10) | N1—C8B—C10B—C15B | 120.7 (10) |
C2B—N1—C8A—C9A | 73.5 (13) | C9B—C8B—C10B—C15B | −14 (2) |
C8B—N1—C8A—C9A | 10 (8) | C15B—C10B—C11B—C12B | 0.0 |
C2A—N1—C8A—C9A | 55.5 (13) | C8B—C10B—C11B—C12B | 173.3 (11) |
C9A—C8A—C10A—C11A | 179.9 (9) | C10B—C11B—C12B—C13B | 0.0 |
N1—C8A—C10A—C11A | −60.8 (13) | C11B—C12B—C13B—C14B | 0.0 |
C9A—C8A—C10A—C15A | 5.0 (15) | C12B—C13B—C14B—C15B | 0.0 |
N1—C8A—C10A—C15A | 124.3 (8) | C13B—C14B—C15B—C10B | 0.0 |
C15A—C10A—C11A—C12A | 0.0 | C11B—C10B—C15B—C14B | 0.0 |
C8A—C10A—C11A—C12A | −175.0 (10) | C8B—C10B—C15B—C14B | −172.9 (11) |
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